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PUBCHEM-ZINC04031017

 MMsINC code: MMs03087822
Type: Neutral
Formula: C18H16N4O
SMILES:   Oc1ccccc1-c1nc(nc(n1)NC)\C=C\c1ccccc1
InChI:   InChI=1/C18H16N4O/c1-19-18-21-16(12-11-13-7-3-2-4-8-13)20-17(22-18)14-9-5-6-10-15(14)23/h2-12,23H,1H3,(H,19,20,21,22)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -5.25121  SlogP: 3.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00359486  Sterimol/B1: 2.37396  Sterimol/B2: 2.37592  Sterimol/B3: 2.55018
  Sterimol/B4: 9.63043  Sterimol/L: 17.0107 
 
 Surface and Volume Properties
  Accessible surface: 585.497  Positive charged surface: 358.537  Negative charged surface: 220.709  Volume: 300.75
  Hydrophobic surface: 481.848  Hydrophilic surface: 103.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.